4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 746387
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)cc(=O)n(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C19H22FN3O2/c1-21-10-7-16(13-18(21)24)19(25)23-9-2-8-22(11-12-23)14-15-3-5-17(20)6-4-15/h3-7,10,13H,2,8-9,11-12,14H2,1H3
• InChIKey: WQGYZCUSHRZWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-methylpyridin-2-one
• Synonyms: 4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.78981143
• LogD (pH = 7.4): 0.7968832
• Log P: 1.0902557
• Molar Refractivity: 96.3013 cm^3
• Polarizability: 35.936447 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -2.29
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3